7-chloro-N,3,5-trimethyl-N-[3-(1H-pyrazol-1-yl)propyl]-1-benzofuran-2-carboxamide

• ChemBase ID: 706923
• Molecular Formular: C18H20ClN3O2
• Molecular Mass: 345.8233
• Monoisotopic Mass: 345.12440458
• SMILES: c1(c(c2c(o1)c(cc(c2)C)Cl)C)C(=O)N(CCCn1nccc1)C
• Canonical SMILES: Cc1cc(Cl)c2c(c1)c(C)c(o2)C(=O)N(CCCn1cccn1)C
• InChI: InChI=1S/C18H20ClN3O2/c1-12-10-14-13(2)16(24-17(14)15(19)11-12)18(23)21(3)7-5-9-22-8-4-6-20-22/h4,6,8,10-11H,5,7,9H2,1-3H3
• InChIKey: RUBKWTMUAXPKIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-N,3,5-trimethyl-N-[3-(1H-pyrazol-1-yl)propyl]-1-benzofuran-2-carboxamide
• IUPAC Traditional name: 7-chloro-N,3,5-trimethyl-N-[3-(pyrazol-1-yl)propyl]-1-benzofuran-2-carboxamide
• Synonyms: 7-chloro-N,3,5-trimethyl-N-[3-(1H-pyrazol-1-yl)propyl]-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2706547
• LogD (pH = 7.4): 3.2707891
• Log P: 3.2707908
• Molar Refractivity: 106.3934 cm^3
• Polarizability: 36.73968 Å^3
• Polar Surface Area: 51.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.51
• LOG S: -3.87
• Polar Surface Area: 51.27 Å^2
• Rotatable Bonds: 5